tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate

C47H49N7O2 — CID 19932973

IUPACtert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate
SMILESCCCCc1nc(CCNC(=O)OC(C)(C)C)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H49N7O2/c1-5-6-26-43-49-40(31-32-48-45(55)56-46(2,3)4)34-53(43)33-35-27-29-36(30-28-35)41-24-16-17-25-42(41)44-50-51-52-54(44)47(37-18-10-7-11-19-37,38-20-12-8-13-21-38)39-22-14-9-15-23-39/h7-25,27-30,34H,5-6,26,31-33H2,1-4H3,(H,48,55)
InChIKeyRYZARUVEDLYZML-UHFFFAOYSA-N
MW743.96 g/mol
LogP9.50
Rot. Bonds14

About tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate

tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate (PubChem CID 19932973) has the molecular formula C47H49N7O2 and a molecular weight of 743.96 g/mol. Its IUPAC name is tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate
PubChem CID19932973
Molecular FormulaC47H49N7O2
Molecular Weight743.96 g/mol
Exact Mass743.39
IUPAC Nametert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate
SMILESCCCCc1nc(CCNC(=O)OC(C)(C)C)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C47H49N7O2/c1-5-6-26-43-49-40(31-32-48-45(55)56-46(2,3)4)34-53(43)33-35-27-29-36(30-28-35)41-24-16-17-25-42(41)44-50-51-52-54(44)47(37-18-10-7-11-19-37,38-20-12-8-13-21-38)39-22-14-9-15-23-39/h7-25,27-30,34H,5-6,26,31-33H2,1-4H3,(H,48,55)
InChIKeyRYZARUVEDLYZML-UHFFFAOYSA-N
XLogP9.50
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.96
LogP ≤ 59.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate (CID 19932973) is tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate is CCCCc1nc(CCNC(=O)OC(C)(C)C)cn1Cc1ccc(-c2ccccc2-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate?
The InChIKey is RYZARUVEDLYZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H49N7O2/c1-5-6-26-43-49-40(31-32-48-45(55)56-46(2,3)4)34-53(43)33-35-27-29-36(30-28-35)41-24-16-17-25-42(41)44-50-51-52-54(44)47(37-18-10-7-11-19-37,38-20-12-8-13-21-38)39-22-14-9-15-23-39/h7-25,27-30,34H,5-6,26,31-33H2,1-4H3,(H,48,55).
What are the key properties of tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate?
tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate has a molecular weight of 743.96 g/mol, XLogP of 9.50, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-butyl-1-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]ethyl]carbamate is sourced from PubChem (CID 19932973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).